CID 79481
8-hexyltheophylline
Structural Information
- Molecular Formula
- C13H20N4O2
- SMILES
- CCCCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
- InChI
- InChI=1S/C13H20N4O2/c1-4-5-6-7-8-9-14-10-11(15-9)16(2)13(19)17(3)12(10)18/h4-8H2,1-3H3,(H,14,15)
- InChIKey
- SHZWWHZISZGGHB-UHFFFAOYSA-N
- Compound name
- 8-hexyl-1,3-dimethyl-7H-purine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 265.16591 | 162.2 |
[M+Na]+ | 287.14785 | 174.9 |
[M-H]- | 263.15135 | 161.4 |
[M+NH4]+ | 282.19245 | 176.9 |
[M+K]+ | 303.12179 | 169.4 |
[M+H-H2O]+ | 247.15589 | 154.1 |
[M+HCOO]- | 309.15683 | 181.3 |
[M+CH3COO]- | 323.17248 | 197.5 |
[M+Na-2H]- | 285.13330 | 165.3 |
[M]+ | 264.15808 | 168.0 |
[M]- | 264.15918 | 168.0 |